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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (1S,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexanecarbonitrile (1S,2R)-2-[(4-methyl-1,2,4-triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 6.75 -61.36 2 5 1 71 220.3 3 ↓
Mid Mid (pH 6-8) 0.68 5.66 -21.03 1 5 0 67 219.292 3 ↓

Analogs

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Popular Name: (1S,2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexanecarbonitrile (1S,2S)-2-[(4-methyl-1,2,4-triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 6.96 -55.38 2 5 1 71 220.3 3 ↓
Mid Mid (pH 6-8) 0.68 5.94 -18.82 1 5 0 67 219.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexanecarbonitrile (1R,2R)-2-[(4-methyl-1,2,4-triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 6.96 -50 2 5 1 71 220.3 3 ↓
Mid Mid (pH 6-8) 0.68 5.76 -11.86 1 5 0 67 219.292 3 ↓

Analogs

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Popular Name: (1R,2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexanecarbonitrile (1R,2S)-2-[(4-methyl-1,2,4-triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 6.75 -54.2 2 5 1 71 220.3 3 ↓
Mid Mid (pH 6-8) 0.68 5.63 -15.59 1 5 0 67 219.292 3 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(1S)-1-(4-methyl-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 6.78 -43.73 2 5 1 71 234.327 3 ↓
Mid Mid (pH 6-8) 1.24 6.18 -14.15 1 5 0 67 233.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(1R)-1-(4-methyl-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 7.01 -50.5 2 5 1 71 234.327 3 ↓
Mid Mid (pH 6-8) 1.24 6.17 -19.64 1 5 0 67 233.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(1S)-1-(4-methyl-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 7.25 -49.14 2 5 1 71 234.327 3 ↓
Mid Mid (pH 6-8) 1.24 6.32 -16.02 1 5 0 67 233.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(1R)-1-(4-methyl-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 7.01 -51.67 2 5 1 71 234.327 3 ↓
Mid Mid (pH 6-8) 1.24 6.36 -19.62 1 5 0 67 233.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexanamine (1R,3S)-3-methoxy-N-[(4-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.26 5.74 -49.71 2 5 1 57 225.316 4 ↓
Hi High (pH 8-9.5) 0.26 4.54 -12.44 1 5 0 52 224.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexanamine (1S,3S)-3-methoxy-N-[(4-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.26 5.88 -46.2 2 5 1 57 225.316 4 ↓
Hi High (pH 8-9.5) 0.26 4.69 -12.12 1 5 0 52 224.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexanamine (1R,3R)-3-methoxy-N-[(4-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.26 5.88 -45.21 2 5 1 57 225.316 4 ↓
Hi High (pH 8-9.5) 0.26 4.68 -11.18 1 5 0 52 224.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexanamine (1S,3R)-3-methoxy-N-[(4-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.26 5.74 -48.86 2 5 1 57 225.316 4 ↓
Hi High (pH 8-9.5) 0.26 4.55 -12.87 1 5 0 52 224.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethyl-cyclohexanamine (1R,2S,4S)-N-[(4,5-dimethyl-1,2,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 7.98 -43.23 2 4 1 47 237.371 3 ↓
Hi High (pH 8-9.5) 1.36 7.21 -9.04 1 4 0 43 236.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethyl-cyclohexanamine (1S,2S,4S)-N-[(4,5-dimethyl-1,2,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 7.84 -45.78 2 4 1 47 237.371 3 ↓
Hi High (pH 8-9.5) 1.36 6.86 -9.15 1 4 0 43 236.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethyl-cyclohexanamine (1R,2S,4R)-N-[(4,5-dimethyl-1,2,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 7.63 -45.82 2 4 1 47 237.371 3 ↓
Hi High (pH 8-9.5) 1.36 6.6 -9.1 1 4 0 43 236.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethyl-cyclohexanamine (1S,2S,4R)-N-[(4,5-dimethyl-1,2,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 7.61 -45.94 2 4 1 47 237.371 3 ↓
Hi High (pH 8-9.5) 1.36 6.63 -9.09 1 4 0 43 236.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methoxy-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine (1R,3S)-3-methoxy-N-[(1S)-1-(4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.82 5.78 -43.28 2 5 1 57 239.343 4 ↓
Hi High (pH 8-9.5) 0.82 5.07 -11.03 1 5 0 52 238.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine (1R,3S)-3-methoxy-N-[(1R)-1-(4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.82 6.01 -43.18 2 5 1 57 239.343 4 ↓
Hi High (pH 8-9.5) 0.82 5.03 -12.26 1 5 0 52 238.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methoxy-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine (1S,3S)-3-methoxy-N-[(1S)-1-(4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.82 6.17 -39.78 2 5 1 57 239.343 4 ↓
Hi High (pH 8-9.5) 0.82 5.08 -10.32 1 5 0 52 238.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine (1S,3S)-3-methoxy-N-[(1R)-1-(4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.82 5.92 -42.67 2 5 1 57 239.343 4 ↓
Hi High (pH 8-9.5) 0.82 5.14 -12.82 1 5 0 52 238.335 4 ↓

Analogs

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Popular Name: (1S)-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3,3-dimethyl-cyclohexanamine (1S)-N-[[4-(3-methoxypropyl)-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 8.33 -48.96 2 5 1 57 281.424 7 ↓
Hi High (pH 8-9.5) 1.70 7.14 -9.5 1 5 0 52 280.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3,3-dimethyl-cyclohexanamine (1R)-N-[[4-(3-methoxypropyl)-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 8.32 -49.53 2 5 1 57 281.424 7 ↓
Hi High (pH 8-9.5) 1.70 7.16 -9.52 1 5 0 52 280.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methoxy-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine (1R,2S)-2-methoxy-N-[(1S)-1-(4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 6.03 -37.85 2 5 1 57 239.343 4 ↓
Hi High (pH 8-9.5) 1.05 5.28 -9.94 1 5 0 52 238.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine (1R,2S)-2-methoxy-N-[(1R)-1-(4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 6.28 -39.48 2 5 1 57 239.343 4 ↓
Hi High (pH 8-9.5) 1.05 5.24 -12.14 1 5 0 52 238.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methoxy-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine (1S,2S)-2-methoxy-N-[(1S)-1-(4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 6.16 -39.36 2 5 1 57 239.343 4 ↓
Hi High (pH 8-9.5) 1.05 4.99 -11.39 1 5 0 52 238.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine (1S,2S)-2-methoxy-N-[(1R)-1-(4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 5.9 -42.31 2 5 1 57 239.343 4 ↓
Hi High (pH 8-9.5) 1.05 5.05 -13.7 1 5 0 52 238.335 4 ↓

Analogs

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Popular Name: N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propyl-cyclohexanamine N-[(4,5-dimethyl-1,2,4-triazol-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.13 8.77 -46.92 2 4 1 47 251.398 5 ↓
Hi High (pH 8-9.5) 2.13 7.71 -9.5 1 4 0 43 250.39 5 ↓

Parameters Provided:

ring.id = 156308
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 156308 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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